(2R,3S,4S,5S)-2-(hydroxymethyl)-5-[[(2R,3S,5S)-3-hydroxy-5-octoxyoxolan-2-yl]methoxy]oxolane-3,4-diol

C18H34O8 — CID 44589475

IUPAC(2R,3S,4S,5S)-2-(hydroxymethyl)-5-[[(2R,3S,5S)-3-hydroxy-5-octoxyoxolan-2-yl]methoxy]oxolane-3,4-diol
SMILESCCCCCCCCO[C@@H]1C[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)O1
InChIInChI=1S/C18H34O8/c1-2-3-4-5-6-7-8-23-15-9-12(20)14(25-15)11-24-18-17(22)16(21)13(10-19)26-18/h12-22H,2-11H2,1H3/t12-,13+,14+,15-,16+,17-,18-/m0/s1
InChIKeyHWUIXTOYWVNJQE-FXVDGXSLSA-N
MW378.46 g/mol
LogP0.29
Rot. Bonds12

About (2R,3S,4S,5S)-2-(hydroxymethyl)-5-[[(2R,3S,5S)-3-hydroxy-5-octoxyoxolan-2-yl]methoxy]oxolane-3,4-diol

(2R,3S,4S,5S)-2-(hydroxymethyl)-5-[[(2R,3S,5S)-3-hydroxy-5-octoxyoxolan-2-yl]methoxy]oxolane-3,4-diol (PubChem CID 44589475) has the molecular formula C18H34O8 and a molecular weight of 378.46 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-(hydroxymethyl)-5-[[(2R,3S,5S)-3-hydroxy-5-octoxyoxolan-2-yl]methoxy]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-(hydroxymethyl)-5-[[(2R,3S,5S)-3-hydroxy-5-octoxyoxolan-2-yl]methoxy]oxolane-3,4-diol
PubChem CID44589475
Molecular FormulaC18H34O8
Molecular Weight378.46 g/mol
Exact Mass378.23
IUPAC Name(2R,3S,4S,5S)-2-(hydroxymethyl)-5-[[(2R,3S,5S)-3-hydroxy-5-octoxyoxolan-2-yl]methoxy]oxolane-3,4-diol
SMILESCCCCCCCCO[C@@H]1C[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)O1
InChIInChI=1S/C18H34O8/c1-2-3-4-5-6-7-8-23-15-9-12(20)14(25-15)11-24-18-17(22)16(21)13(10-19)26-18/h12-22H,2-11H2,1H3/t12-,13+,14+,15-,16+,17-,18-/m0/s1
InChIKeyHWUIXTOYWVNJQE-FXVDGXSLSA-N
XLogP0.29
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-[[(2R,3S,5S)-3-hydroxy-5-octoxyoxolan-2-yl]methoxy]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-[[(2R,3S,5S)-3-hydroxy-5-octoxyoxolan-2-yl]methoxy]oxolane-3,4-diol (CID 44589475) is (2R,3S,4S,5S)-2-(hydroxymethyl)-5-[[(2R,3S,5S)-3-hydroxy-5-octoxyoxolan-2-yl]methoxy]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5S)-2-(hydroxymethyl)-5-[[(2R,3S,5S)-3-hydroxy-5-octoxyoxolan-2-yl]methoxy]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5S)-2-(hydroxymethyl)-5-[[(2R,3S,5S)-3-hydroxy-5-octoxyoxolan-2-yl]methoxy]oxolane-3,4-diol is CCCCCCCCO[C@@H]1C[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)O1.
What is the InChIKey of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-[[(2R,3S,5S)-3-hydroxy-5-octoxyoxolan-2-yl]methoxy]oxolane-3,4-diol?
The InChIKey is HWUIXTOYWVNJQE-FXVDGXSLSA-N. The full InChI is InChI=1S/C18H34O8/c1-2-3-4-5-6-7-8-23-15-9-12(20)14(25-15)11-24-18-17(22)16(21)13(10-19)26-18/h12-22H,2-11H2,1H3/t12-,13+,14+,15-,16+,17-,18-/m0/s1.
What are the key properties of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-[[(2R,3S,5S)-3-hydroxy-5-octoxyoxolan-2-yl]methoxy]oxolane-3,4-diol?
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-[[(2R,3S,5S)-3-hydroxy-5-octoxyoxolan-2-yl]methoxy]oxolane-3,4-diol has a molecular weight of 378.46 g/mol, XLogP of 0.29, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-(hydroxymethyl)-5-[[(2R,3S,5S)-3-hydroxy-5-octoxyoxolan-2-yl]methoxy]oxolane-3,4-diol is sourced from PubChem (CID 44589475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).